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High performance computing — The computational chemistry perspective

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SOFSEM'96: Theory and Practice of Informatics (SOFSEM 1996)

Part of the book series: Lecture Notes in Computer Science ((LNCS,volume 1175))

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Abstract

This paper gives a subjective look at the high performance computing from the computational chemistry perspective. Using basic ab initio and molecular dynamics algorithms as examples of typical computational chemistry problems, the software engineering and architectural issues of contemporary high performance computers are discussed. The parallel computational chemistry is also presented, with a brief discussion of distributed environments used.

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Keith G. Jeffery Jaroslav Král Miroslav Bartošek

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© 1996 Springer-Verlag Berlin Heidelberg

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Matyska, L. (1996). High performance computing — The computational chemistry perspective. In: Jeffery, K.G., Král, J., Bartošek, M. (eds) SOFSEM'96: Theory and Practice of Informatics. SOFSEM 1996. Lecture Notes in Computer Science, vol 1175. Springer, Berlin, Heidelberg. https://doi.org/10.1007/BFb0037405

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  • DOI: https://doi.org/10.1007/BFb0037405

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  • Publisher Name: Springer, Berlin, Heidelberg

  • Print ISBN: 978-3-540-61994-9

  • Online ISBN: 978-3-540-49588-8

  • eBook Packages: Springer Book Archive

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